[2-(dimethylamino)ethyl](methyl)[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]amine

• ChemBase编号: 539102
• 分子式: C14H25N3OS
• 平均质量: 283.4328
• 单一同位素质量: 283.17183344
• SMILES: c1(nccs1)OC(CN(CCN(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccs1)CN(CCN(C)C)C
• InChI: InChI=1S/C14H25N3OS/c1-5-6-7-13(18-14-15-8-11-19-14)12-17(4)10-9-16(2)3/h5,8,11,13H,1,6-7,9-10,12H2,2-4H3
• InChIKey: XINIDRXHSBYCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl](methyl)[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]amine
• IUPAC传统名: [2-(dimethylamino)ethyl](methyl)[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]amine
• 别名: N,N,N'-trimethyl-N'-[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7426032
• LogD (pH = 7.4): 0.85521084
• Log P: 2.720153
• 摩尔折射率: 81.43 cm^3
• 极化性: 31.85988 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.01
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10